N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide

C24H25BrFN5O2 — CID 46938541

IUPACN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C24H25BrFN5O2/c25-17-1-4-19(5-2-17)31-15-28-23(33)24(31)7-10-30(11-8-24)12-9-27-22(32)21-14-16-13-18(26)3-6-20(16)29-21/h1-6,13-14,29H,7-12,15H2,(H,27,32)(H,28,33)
InChIKeyJDLUSVQXUAJZDS-UHFFFAOYSA-N
MW514.40 g/mol
LogP3.23
Rot. Bonds5

About N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide

N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 46938541) has the molecular formula C24H25BrFN5O2 and a molecular weight of 514.40 g/mol. Its IUPAC name is N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID46938541
Molecular FormulaC24H25BrFN5O2
Molecular Weight514.40 g/mol
Exact Mass513.12
IUPAC NameN-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C24H25BrFN5O2/c25-17-1-4-19(5-2-17)31-15-28-23(33)24(31)7-10-30(11-8-24)12-9-27-22(32)21-14-16-13-18(26)3-6-20(16)29-21/h1-6,13-14,29H,7-12,15H2,(H,27,32)(H,28,33)
InChIKeyJDLUSVQXUAJZDS-UHFFFAOYSA-N
XLogP3.23
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide (CID 46938541) is N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is JDLUSVQXUAJZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5O2/c25-17-1-4-19(5-2-17)31-15-28-23(33)24(31)7-10-30(11-8-24)12-9-27-22(32)21-14-16-13-18(26)3-6-20(16)29-21/h1-6,13-14,29H,7-12,15H2,(H,27,32)(H,28,33).
What are the key properties of N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide?
N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 514.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 46938541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).